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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g⁺
2	1	yes	D*H	³Π_u

	hartrees
Energy at 0K	-75.900548
Energy at 298.15K	-75.897521
HF Energy	-75.900548
Nuclear repulsion energy	15.225222

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.626
C2	0.000	0.000	-0.626

	C1	C2
C1		1.2512
C2	1.2512

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.000
2	C	0.000

All results from a given calculation for C₂ (Carbon diatomic)

using model chemistry: B3LYP/6-311G**

States and conformations

State 1 (¹Σ_g⁺)

State 2 (³Π_u)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-75.936669
Energy at 298.15K	-75.933641
HF Energy	-75.936669
Nuclear repulsion energy	14.590461

<r²>	11.620
(<r²>)^1/2	3.409

	C1	C2
C1		1.3057
C2	1.3057

<r²>	12.460
(<r²>)^1/2	3.530

All results from a given calculation for C2 (Carbon diatomic)

using model chemistry: B3LYP/6-311G**

States and conformations

State 1 (1Σg+)

State 2 (3Πu)

All results from a given calculation for C₂ (Carbon diatomic)

State 1 (¹Σ_g⁺)

State 2 (³Π_u)